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COCONUT Compound

CNP0249936.9

CNP0249936.9 · C15H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0249936.9
InChIKeyRKQDKXOBRXTSFS-PIHCAMFYSA-N
InChIInChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
SMILESC/C1=C\CCC2(C)OC2CC(C)(C)/C=C/C1

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)4.25
TPSA12.53
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness3.62

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassHumulane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (10)

  1. 10.1002/(SICI)1099-1026(199909/10)14:5<265::AID-FFJ822>3.0.CO;2-A
  2. 10.1002/CBDV.201300390
  3. 10.1002/FFJ.2730050307
  4. 10.1002/JCCS.200100158
  5. 10.1016/0031-9422(90)85421-B
  6. 10.1055/S-2006-959555
  7. 10.1055/S-2007-969274
  8. 10.1080/10412905.1991.9697980
  9. 10.1080/10412905.1993.9698231
  10. 10.1590/S0103-50532000000600012

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.